Stability and electronic sensitivity of Cu <sub>n</sub> M (M = Co, Mn, Pd, Au and V; <i>n</i> = 3–8) nanoclusters towards HCOOH molecule: a computational study
Mouhssin Boulbazine, Abdel‐Ghani Boudjahem
Abstract
The stability, electronic and magnetic properties of the Cun + 1 and CunM (M = Co, Mn, Pd, Au and V; n = 3–8) nanoclusters were investigated using the PW91PW91/LANL2DZ/-311G(d,p) level of theory. The electronic sensitivity of these clusters towards the formic acid (FA) has also been evaluated. The results obtained show that the doping of the Cun + 1 with Co, Mn, Pd, Au or V atom has strongly altered their electronic properties. The interaction of HCOOH molecule over the CunM clusters exhibits that the most favourable adsorption site for the molecule is the metal atom dopant, and the calculated adsorption energies (Eads) range from −113.4 to −436.0 kJ mol−1, indicating a great chemisorption between both species. The values of ΔH and ΔG of the formed complexes by the adsorption of the HCOOH onto the CunM clusters are found to be negative, indicating that the adsorption process is regarded as exothermic and thermodynamically realisable at room temperature. The results reveal also that the CunV and CunAu clusters have the greatest sensitivity towards the HCOOH molecule in comparison with the other clusters, suggesting that the two clusters could be proposed as high-performance clusters for the detection of HCOOH molecule.